| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]1(C(=O)N(C(=O)N1)CC(=O)N[C@@H](CCSC)c2[nH]c3ccccc3n2)c4ccc5ccccc5c4 |
| Molar mass | 501.18346 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.57181 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.54431 |
| InChI | InChI=1/C27H29N5O3S/c1-27(19-12-11-17-7-3-4-8-18(17)15-19)25(34)32(26(35)31-27)16-23(33)28-22(13-14-36-2)24-29-20-9-5-6-10-21(20)30-24/h3-12,15,17-18,22H,13-14,16H2,1-2H3,(H,28,33)(H,29,30)(H,31,35)/t17-,18+,22-,27-/m0/s1/f/h28-29,31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1932.086921 |
| Input SMILES | CSCC[C@@H](c1nc2c([nH]1)cccc2)NC(=O)CN1C(=O)N[C@@](C1=O)(C)c1ccc2c(c1)cccc2 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C27H29N5O3S/c1-27(19-12-11-17-7-3-4-8-18(17)15-19)25(34)32(26(35)31-27)16-23(33)28-22(13-14-36-2)24-29-20-9-5-6-10-21(20)30-24/h3-12,15,17-18,22H,13-14,16H2,1-2H3,(H,28,33)(H,29,30)(H,31,35)/t17-,18+,22-,27-/m0/s1 |
| Total Energy | -1932.056249 |
| Entropy | 3.374912D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1932.055305 |
| Standard InChI Key | InChIKey=JFJOQSMRZLLYAT-QHBRNCKPSA-N |
| Final Isomeric SMILES | CSCC[C@H](NC(=O)CN1C(=O)N[C@](C)(C1=O)C2=C[C@H]3C=CC=C[C@H]3C=C2)c4[nH]c5ccccc5n4 |
| SMILES | CSCC[C@@H](c1nc2c([nH]1)cccc2)NC(=O)CN1C(=O)N[C@@](C1=O)(C)C1=C[C@@H]2[C@H](C=C1)C=CC=C2 |
| Gibbs energy | -1932.155928 |
| Thermal correction to Energy | 0.574983 |
| Thermal correction to Enthalpy | 0.575927 |
| Thermal correction to Gibbs energy | 0.475303 |
