| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1OC[C@@H](C[NH+](CCCOC)Cc2[nH]c(=O)c3c(csc3n2)c4ccccc4F)O |
| Molar mass | 512.20193 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14215 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.593401 |
| InChI | InChI=1/C27H31FN3O4S/c1-18-8-3-6-11-23(18)35-16-19(32)14-31(12-7-13-34-2)15-24-29-26(33)25-21(17-36-27(25)30-24)20-9-4-5-10-22(20)28/h3-6,8-11,17,19,31-32H,7,12-16H2,1-2H3,(H,29,30,33)/t19-/m1/s1/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1999.439715 |
| Input SMILES | COCCC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccccc1F)C[C@H](COc1ccccc1C)O |
| Number of orbitals | 606 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H31FN3O4S/c1-18-8-3-6-11-23(18)35-16-19(32)14-31(12-7-13-34-2)15-24-29-26(33)25-21(17-36-27(25)30-24)20-9-4-5-10-22(20)28/h3-6,8-11,17,19,31-32H,7,12-16H2,1-2H3,(H,29,30,33)/t19-/m1/s1 |
| Total Energy | -1999.407148 |
| Entropy | 3.504578D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1999.406204 |
| Standard InChI Key | InChIKey=ZKISNEOTGYQSBN-LJQANCHMSA-N |
| Final Isomeric SMILES | COCCC[NH](C[C@@H](O)CO[C]1[CH][CH][CH][CH][C]1C)CC2=N[C]3SC=C([C]4[CH][CH][CH][CH][C]4F)[C]3C(=O)N2 |
| SMILES | COCCC[NH](CC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][CH][CH][C]2F)C(=O)N1)C[C@H](CO[C]1[CH][CH][CH][CH][C]1C)O |
| Gibbs energy | -1999.510693 |
| Thermal correction to Energy | 0.625968 |
| Thermal correction to Enthalpy | 0.626912 |
| Thermal correction to Gibbs energy | 0.522423 |
