| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[C@H]1CCc2c(sc3c2c(=O)n(c(n3)SCc4ccccc4)c5ccccc5)C1 |
| Molar mass | 460.16431 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66052 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.52887 |
| InChI | InChI=1/C27H28N2OS2/c1-27(2,3)19-14-15-21-22(16-19)32-24-23(21)25(30)29(20-12-8-5-9-13-20)26(28-24)31-17-18-10-6-4-7-11-18/h4-13,19H,14-17H2,1-3H3/t19-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2017.041175 |
| Input SMILES | O=c1c2c(sc3c2CC[C@@H](C3)C(C)(C)C)nc(n1c1ccccc1)SCc1ccccc1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C27H28N2OS2/c1-27(2,3)19-14-15-21-22(16-19)32-24-23(21)25(30)29(20-12-8-5-9-13-20)26(28-24)31-17-18-10-6-4-7-11-18/h4-13,19H,14-17H2,1-3H3/t19-/m0/s1 |
| Total Energy | -2017.013881 |
| Entropy | 2.995137D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2017.012937 |
| Standard InChI Key | InChIKey=KWPWZNCYWGXERQ-IBGZPJMESA-N |
| Final Isomeric SMILES | CC(C)(C)[C@H]1CCC2=C(C1)S[C]3[N][C](SC[C]4[CH][CH][CH][CH][CH]4)N([C]5[CH][CH][CH][CH][CH]5)C(=O)[C]23 |
| SMILES | O=C1N([C]([N][C]2[C]1[C]1=C(S2)C[C@H](CC1)C(C)(C)C)SC[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2017.102237 |
| Thermal correction to Energy | 0.556165 |
| Thermal correction to Enthalpy | 0.557109 |
| Thermal correction to Gibbs energy | 0.467809 |
