| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)NC(=O)Nc2ccc(cc2)[C@@H]3C(=C([NH+]=C4N3CCCS4)C)C(=O)NC |
| Molar mass | 464.21202 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.3171 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.5632 |
| InChI | InChI=1/C25H30N5O2S/c1-15-7-5-8-20(16(15)2)29-24(32)28-19-11-9-18(10-12-19)22-21(23(31)26-4)17(3)27-25-30(22)13-6-14-33-25/h5,7-12,22,27H,6,13-14H2,1-4H3,(H,26,31)(H2,28,29,32)/t22-/m1/s1/f/h26,28-29H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1782.960584 |
| Input SMILES | CNC(=O)C1=C(C)[NH+]=C2N([C@@H]1c1ccc(cc1)NC(=O)Nc1cccc(c1C)C)CCCS2 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H30N5O2S/c1-15-7-5-8-20(16(15)2)29-24(32)28-19-11-9-18(10-12-19)22-21(23(31)26-4)17(3)27-25-30(22)13-6-14-33-25/h5,7-12,22,27H,6,13-14H2,1-4H3,(H,26,31)(H2,28,29,32)/t22-/m1/s1 |
| Total Energy | -1782.929677 |
| Entropy | 3.338689D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1782.928733 |
| Standard InChI Key | InChIKey=LVQKCHBZKKPCMX-JOCHJYFZSA-N |
| Final Isomeric SMILES | CNC(=O)C1=C(C)N[C]2SCCCN2[C@@H]1[C]3[CH][CH][C]([CH][CH]3)NC(=O)N[C]4[CH][CH][CH][C](C)[C]4C |
| SMILES | CNC(=O)C1=C(C)[NH][C]2[N@@]([C@@H]1[C]1[CH][CH][C]([CH][CH]1)NC(=O)N[C]1[CH][CH][CH][C]([C]1C)C)CCCS2 |
| Gibbs energy | -1783.028276 |
| Thermal correction to Energy | 0.594107 |
| Thermal correction to Enthalpy | 0.595051 |
| Thermal correction to Gibbs energy | 0.495508 |
