| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccc(cc1)CC(C)C)C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)[N-]c3c(nccn3)OC |
| Molar mass | 526.15827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.65886 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.544425 |
| InChI | InChI=1/C25H28N5O4S2/c1-16(2)15-18-5-7-19(8-6-18)17(3)23(31)29-25(35)28-20-9-11-21(12-10-20)36(32,33)30-22-24(34-4)27-14-13-26-22/h5-14,16-17H,15H2,1-4H3,(H2,28,29,31,35)/t17-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2329.152284 |
| Input SMILES | COc1nccnc1[N-]S(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)[C@H](c1ccc(cc1)CC(C)C)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C25H28N5O4S2/c1-16(2)15-18-5-7-19(8-6-18)17(3)23(31)29-25(35)28-20-9-11-21(12-10-20)36(32,33)30-22-24(34-4)27-14-13-26-22/h5-14,16-17H,15H2,1-4H3,(H2,28,29,31,35)/t17-/m0/s1 |
| Total Energy | -2329.118922 |
| Entropy | 3.658494D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2329.117978 |
| Standard InChI Key | InChIKey=XTIHGTGQLVYAPM-KRWDZBQOSA-N |
| Final Isomeric SMILES | CO[C]1[N][CH][CH][N][C]1[N][S]([O])(=O)[C]2[CH][CH][C]([CH][CH]2)NC(=S)NC(=O)[C@@H](C)[C]3[CH][CH][C]([CH][CH]3)CC(C)C |
| SMILES | CO[C]1[N][CH][CH][N][C]1[N][S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)[NH][C](=S)NC(=O)[C@H]([C]1[CH][CH][C]([CH][CH]1)CC(C)C)C |
| Gibbs energy | -2329.227056 |
| Thermal correction to Energy | 0.577786 |
| Thermal correction to Enthalpy | 0.578731 |
| Thermal correction to Gibbs energy | 0.469652 |
