| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1NC(=O)N2Cc3c4c(sc3-n5cccc5[C@H]2c6cccc(c6)C)CCCC4 |
| Molar mass | 497.2137 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14324 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.596446 |
| InChI | InChI=1/C30H31N3O2S/c1-3-35-26-15-6-5-13-24(26)31-30(34)33-19-23-22-12-4-7-16-27(22)36-29(23)32-17-9-14-25(32)28(33)21-11-8-10-20(2)18-21/h5-6,8-11,13-15,17-18,28H,3-4,7,12,16,19H2,1-2H3,(H,31,34)/t28-/m1/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1864.091 |
| Input SMILES | CCOc1ccccc1NC(=O)N1Cc2c3CCCCc3sc2n2c([C@H]1c1cccc(c1)C)ccc2 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C30H31N3O2S/c1-3-35-26-15-6-5-13-24(26)31-30(34)33-19-23-22-12-4-7-16-27(22)36-29(23)32-17-9-14-25(32)28(33)21-11-8-10-20(2)18-21/h5-6,8-11,13-15,17-18,28H,3-4,7,12,16,19H2,1-2H3,(H,31,34)/t28-/m1/s1 |
| Total Energy | -1864.06074 |
| Entropy | 3.265370D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1864.059796 |
| Standard InChI Key | InChIKey=VZYJHSSJOMPCMV-MUUNZHRXSA-N |
| Final Isomeric SMILES | CCOc1ccccc1NC(=O)N2Cc3c4CCCCc4sc3n5cccc5[C@H]2c6cccc(C)c6 |
| SMILES | CCOc1ccccc1NC(=O)N1Cc2c3CCCCc3sc2n2c([C@H]1c1cccc(c1)C)ccc2 |
| Gibbs energy | -1864.157153 |
| Thermal correction to Energy | 0.626707 |
| Thermal correction to Enthalpy | 0.627651 |
| Thermal correction to Gibbs energy | 0.530293 |
