| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)NS(=O)(=O)c1ccc2c(c1)[C@@H]3C=CC[C@H]3[C@@H](N2)c4c[nH]c5c4cccc5 |
| Molar mass | 407.16675 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07222 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.477903 |
| InChI | InChI=1/C23H25N3O2S/c1-14(2)26-29(27,28)15-10-11-22-19(12-15)16-7-5-8-18(16)23(25-22)20-13-24-21-9-4-3-6-17(20)21/h3-7,9-14,16,18,23-25H,8H2,1-2H3,(H,26,27,28)/t16-,18-,23-/m1/s1/f/h26H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1595.548593 |
| Input SMILES | CC(NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](N2)c1c[nH]c2c1cccc2)C |
| Number of orbitals | 489 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C23H25N3O2S/c1-14(2)26-29(27,28)15-10-11-22-19(12-15)16-7-5-8-18(16)23(25-22)20-13-24-21-9-4-3-6-17(20)21/h3-7,9-14,16,18,23-25H,8H2,1-2H3,(H,26,27,28)/t16-,18-,23-/m1/s1 |
| Total Energy | -1595.524644 |
| Entropy | 2.735469D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.523699 |
| Standard InChI Key | InChIKey=QBUVEPXYCFMDCS-JTUHZDRVSA-N |
| Final Isomeric SMILES | CC(C)N[S]([O])(=O)[C]1[CH][CH][C]2N[C@H]([C@@H]3CC=C[C@H]3[C]2[CH]1)C4=CN[C]5[CH][CH][CH][CH][C]45 |
| SMILES | CC(N[S@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)[C@@H]1C=CC[C@H]1[C@@H](N2)[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)C |
| Gibbs energy | -1595.605257 |
| Thermal correction to Energy | 0.501852 |
| Thermal correction to Enthalpy | 0.502797 |
| Thermal correction to Gibbs energy | 0.421239 |
