| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(=[N+]2C(=O)c3ccccc3N=C2SCC(=O)/N=c\4/[nH]c5ccc(cc5s4)F)[nH]c1 |
| Molar mass | 490.17467 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.82514 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.549896 |
| InChI | InChI=1/C23H29FN5O2S2/c1-13-6-9-19(25-11-13)29-21(31)15-4-2-3-5-16(15)27-23(29)32-12-20(30)28-22-26-17-8-7-14(24)10-18(17)33-22/h6,9,11,14-18,25H,2-5,7-8,10,12H2,1H3,(H,26,28,30)/t14-,15+,16+,17+,18+/m0/s1/f/h26H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2203.601619 |
| Input SMILES | Cc1ccc(=[N+]2C(=Nc3c(C2=O)cccc3)SCC(=O)/N=c/2\sc3c([nH]2)ccc(c3)F)[nH]c1 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C23H29FN5O2S2/c1-13-6-9-19(25-11-13)29-21(31)15-4-2-3-5-16(15)27-23(29)32-12-20(30)28-22-26-17-8-7-14(24)10-18(17)33-22/h6,9,11,14-18,25H,2-5,7-8,10,12H2,1H3,(H,26,28,30)/t14-,15+,16+,17+,18+/m0/s1 |
| Total Energy | -2203.573213 |
| Entropy | 3.107731D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2203.572269 |
| Standard InChI Key | InChIKey=BMBXVVUMKVIYBN-YYWYGQEZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](N[CH]1)N2C(=O)[C@@H]3CCCC[C@H]3N=C2SCC(=O)[N][C]4N[C@@H]5CC[C@H](F)C[C@H]5S4 |
| SMILES | F[C@H]1CC[C@@H]2[C@@H](C1)S[C]([NH]2)[N][C](=O)CSC1=N[C@@H]2CCCC[C@H]2C(=O)N1[C]1[NH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2203.664926 |
| Thermal correction to Energy | 0.578302 |
| Thermal correction to Enthalpy | 0.579246 |
| Thermal correction to Gibbs energy | 0.486589 |
