| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C3CCC(CC3)CNS(=O)(=O)c4ccccc4 |
| Molar mass | 454.21644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.13287 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.583686 |
| InChI | InChI=1/C25H32N3O3S/c1-18(15-21-17-26-24-10-6-5-9-23(21)24)28-25(29)20-13-11-19(12-14-20)16-27-32(30,31)22-7-3-2-4-8-22/h2-10,18-20,26-27H,11-17H2,1H3,(H,28,29)/t18-,19-,20-/m0/s1/f/h28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1749.969003 |
| Input SMILES | C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C1CCC(CC1)CNS(=O)(=O)c1ccccc1 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C25H32N3O3S/c1-18(15-21-17-26-24-10-6-5-9-23(21)24)28-25(29)20-13-11-19(12-14-20)16-27-32(30,31)22-7-3-2-4-8-22/h2-10,18-20,26-27H,11-17H2,1H3,(H,28,29)/t18-,19-,20-/m0/s1 |
| Total Energy | -1749.940722 |
| Entropy | 3.165823D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1749.939777 |
| Standard InChI Key | InChIKey=SUNAMBPOZYSQPC-UFYCRDLUSA-N |
| Final Isomeric SMILES | C[C@@H](CC1=C2C=CC=C[C]2NC1)NC(=O)[C@@H]3CC[C@H](CC3)CN[S](=O)(=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[C@@H](CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)NC(=O)[C@@H]1CC[C@H](CC1)CNS(=O)(=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1750.034166 |
| Thermal correction to Energy | 0.611968 |
| Thermal correction to Enthalpy | 0.612912 |
| Thermal correction to Gibbs energy | 0.518524 |
