| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(=O)c3ccccc3nc2SCc4[nH]c(=O)c5c(c(sc5n4)C)C |
| Molar mass | 476.22797 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47821 |
| Number of basis functions | 560 |
| Zero Point Vibrational Energy | 0.630648 |
| InChI | InChI=1/C24H36N4O2S2/c1-13-8-10-16(11-9-13)28-23(30)17-6-4-5-7-18(17)25-24(28)31-12-19-26-21(29)20-14(2)15(3)32-22(20)27-19/h13,16-19,24-25,27H,4-12H2,1-3H3,(H,26,29)/t13-,16-,17-,18-,19+,24-/m1/s1/f/h26H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2091.750222 |
| Input SMILES | Cc1ccc(cc1)n1c(SCc2[nH]c(=O)c3c(n2)sc(c3C)C)nc2c(c1=O)cccc2 |
| Number of orbitals | 560 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C24H36N4O2S2/c1-13-8-10-16(11-9-13)28-23(30)17-6-4-5-7-18(17)25-24(28)31-12-19-26-21(29)20-14(2)15(3)32-22(20)27-19/h13,16-19,24-25,27H,4-12H2,1-3H3,(H,26,29)/t13-,16-,17-,18-,19+,24-/m1/s1 |
| Total Energy | -2091.720514 |
| Entropy | 3.151702D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2091.71957 |
| Standard InChI Key | InChIKey=KTOLSDLOAVSWJF-ZQWNJKPASA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H](CC1)N2[C@@H](N[C@@H]3CCCC[C@H]3C2=O)SC[C@@H]4N[C]5SC(=C(C)[C]5C(=O)N4)C |
| SMILES | C[C@@H]1CC[C@H](CC1)N1[C@H](SC[C@H]2NC(=O)[C]3[C](SC(=[C]3C)C)N2)N[C@H]2[C@H](C1=O)CCCC2 |
| Gibbs energy | -2091.813538 |
| Thermal correction to Energy | 0.660356 |
| Thermal correction to Enthalpy | 0.6613 |
| Thermal correction to Gibbs energy | 0.567332 |
