| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)[C@@H](CNC(=O)C(=O)NNC(=O)c2cccnc2)c3ccc(cc3)N(C)C |
| Molar mass | 509.17329 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74324 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.539753 |
| InChI | InChI=1/C25H27N5O5S/c1-17-6-12-21(13-7-17)36(34,35)22(18-8-10-20(11-9-18)30(2)3)16-27-24(32)25(33)29-28-23(31)19-5-4-14-26-15-19/h4-15,22H,16H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)/t22-/m0/s1/f/h27-29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2005.903169 |
| Input SMILES | Cc1ccc(cc1)S(=O)(=O)[C@H](c1ccc(cc1)N(C)C)CNC(=O)C(=O)NNC(=O)c1cccnc1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C25H27N5O5S/c1-17-6-12-21(13-7-17)36(34,35)22(18-8-10-20(11-9-18)30(2)3)16-27-24(32)25(33)29-28-23(31)19-5-4-14-26-15-19/h4-15,22H,16H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)/t22-/m0/s1 |
| Total Energy | -2005.870493 |
| Entropy | 3.578702D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2005.869549 |
| Standard InChI Key | InChIKey=MFSUIHYTAIKUFF-QFIPXVFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S]([O])([O])[C@@H](CNC(=O)C(=O)NNC(=O)[C]2[CH][CH][CH][N][CH]2)[C]3[CH][CH][C]([CH][CH]3)N(C)C |
| SMILES | O=[C]([NH]C[C@H]([S]([O])([O])[C]1[CH][CH][C]([CH][CH]1)C)[C]1[CH][CH][C]([CH][CH]1)N(C)C)C(=O)NNC(=O)[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -2005.976248 |
| Thermal correction to Energy | 0.572429 |
| Thermal correction to Enthalpy | 0.573373 |
| Thermal correction to Gibbs energy | 0.466674 |
