| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN1C(=[NH+][C@](C1=O)(C(F)(F)F)NS(=O)(=O)c2ccc(cc2)NC(=O)C)c3ccccc3 |
| Molar mass | 483.13139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.55765 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.454807 |
| InChI | InChI=1/C21H22F3N4O4S/c1-3-13-28-18(15-7-5-4-6-8-15)26-20(19(28)30,21(22,23)24)27-33(31,32)17-11-9-16(10-12-17)25-14(2)29/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,27,31,32)/t20-/m0/s1/f/h25,27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2020.44945 |
| Input SMILES | CCCN1C(=[NH+][C@@](C1=O)(NS(=O)(=O)c1ccc(cc1)NC(=O)C)C(F)(F)F)c1ccccc1 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C21H22F3N4O4S/c1-3-13-28-18(15-7-5-4-6-8-15)26-20(19(28)30,21(22,23)24)27-33(31,32)17-11-9-16(10-12-17)25-14(2)29/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,27,31,32)/t20-/m0/s1 |
| Total Energy | -2020.419815 |
| Entropy | 3.246319D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2020.418871 |
| Standard InChI Key | InChIKey=GLPWTITXGQUOTP-FQEVSTJZSA-N |
| Final Isomeric SMILES | CCCN1[C](N[C@](N[S]([O])(=O)[C]2[CH][CH][C]([CH][CH]2)NC(C)=O)(C1=O)C(F)(F)F)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | CCC[N]1[C]([NH][C@@](C1=O)(N[S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)C)C(F)(F)F)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2020.51566 |
| Thermal correction to Energy | 0.484442 |
| Thermal correction to Enthalpy | 0.485386 |
| Thermal correction to Gibbs energy | 0.388597 |
