| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1F)SCCC(=O)OCC(=O)Nc2cc3c(cc2Br)[nH]c(=O)[nH]3 |
| Molar mass | 466.99507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22651 |
| Number of basis functions | 469 |
| Zero Point Vibrational Energy | 0.338535 |
| InChI | InChI=1/C18H15BrFN3O4S/c19-12-7-14-15(23-18(26)22-14)8-13(12)21-16(24)9-27-17(25)5-6-28-11-3-1-10(20)2-4-11/h1-4,7-8H,5-6,9H2,(H,21,24)(H2,22,23,26)/f/h21-23H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -4219.729425 |
| Input SMILES | O=C(Nc1cc2[nH]c(=O)[nH]c2cc1Br)COC(=O)CCSc1ccc(cc1)F |
| Number of orbitals | 469 |
| Number of virtual orbitals | 351 |
| Standard InChI | InChI=1S/C18H15BrFN3O4S/c19-12-7-14-15(23-18(26)22-14)8-13(12)21-16(24)9-27-17(25)5-6-28-11-3-1-10(20)2-4-11/h1-4,7-8H,5-6,9H2,(H,21,24)(H2,22,23,26) |
| Total Energy | -4219.704488 |
| Entropy | 3.024317D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4219.703543 |
| Standard InChI Key | InChIKey=XWQHKOFUOIKBST-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)SCCC(=O)OCC(=O)N[C]2[CH][C]3NC(=O)N[C]3[CH][C]2Br |
| SMILES | O=C(N[C]1[CH][C]2[C]([CH][C]1Br)NC(=O)N2)COC(=O)CCS[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -4219.793713 |
| Thermal correction to Energy | 0.363472 |
| Thermal correction to Enthalpy | 0.364417 |
| Thermal correction to Gibbs energy | 0.274247 |
