| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)C[C@@H]3C(=O)N(C(=O)N3)CC(=O)N4CCN(CC4)C(=O)c5cccs5 |
| Molar mass | 466.1549 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.0447 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.493196 |
| InChI | InChI=1/C23H24N5O4S/c29-20(26-7-9-27(10-8-26)22(31)19-6-3-11-33-19)14-28-21(30)18(25-23(28)32)12-15-13-24-17-5-2-1-4-16(15)17/h1-6,11,18,24H,7-10,12-14H2,(H,25,32)/t18-/m1/s1/f/h25H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1853.512147 |
| Input SMILES | O=C(N1CCN(CC1)C(=O)c1cccs1)CN1C(=O)N[C@@H](C1=O)CC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C23H24N5O4S/c29-20(26-7-9-27(10-8-26)22(31)19-6-3-11-33-19)14-28-21(30)18(25-23(28)32)12-15-13-24-17-5-2-1-4-16(15)17/h1-6,11,18,24H,7-10,12-14H2,(H,25,32)/t18-/m1/s1 |
| Total Energy | -1853.485217 |
| Entropy | 3.066007D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1853.484273 |
| Standard InChI Key | InChIKey=LAIZJOMNISQKIS-GOSISDBHSA-N |
| Final Isomeric SMILES | O=C(CN1C(=O)N[C@H](CC2=C3C=CC=C[C]3NC2)C1=O)N4CCN(CC4)C(=O)c5sccc5 |
| SMILES | O=C1N[C@@H](C(=O)N1C[C]([N]1CCN(CC1)C(=O)C1=[CH][CH]=[CH]S1)=O)CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1853.575686 |
| Thermal correction to Energy | 0.520126 |
| Thermal correction to Enthalpy | 0.52107 |
| Thermal correction to Gibbs energy | 0.429657 |
