| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)S(=O)(=O)/N=C\2/CCCN2)NC(=O)C[NH+]3CCN(CC3)CC(=O)NC4CC4 |
| Molar mass | 463.21275 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.07359 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.5729 |
| InChI | InChI=1/C21H31N6O4S/c28-20(23-16-6-7-16)14-26-9-11-27(12-10-26)15-21(29)24-17-3-1-4-18(13-17)32(30,31)25-19-5-2-8-22-19/h1,3-4,13,16,27H,2,5-12,14-15H2,(H,23,28)(H,24,29)(H,22,25,30,31)/f/h22-24H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1836.098744 |
| Input SMILES | O=C(Nc1cccc(c1)S(=O)(=O)/N=C\1/CCCN1)C[NH+]1CCN(CC1)CC(=O)NC1CC1 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C21H31N6O4S/c28-20(23-16-6-7-16)14-26-9-11-27(12-10-26)15-21(29)24-17-3-1-4-18(13-17)32(30,31)25-19-5-2-8-22-19/h1,3-4,13,16,27H,2,5-12,14-15H2,(H,23,28)(H,24,29)(H,22,25,30,31) |
| Total Energy | -1836.069721 |
| Entropy | 3.279356D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1836.068777 |
| Standard InChI Key | InChIKey=RTEXETRABUAWCW-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S](=O)([N][C]1CCCN1)[C]2[CH][CH][CH][C]([CH]2)NC(=O)C[NH]3CCN(CC3)CC(=O)NC4CC4 |
| SMILES | O=C(NC1CC1)CN1CC[NH](CC1)C[C]([NH][C]1[CH][CH][CH][C]([CH]1)[S@@]([O])(=O)[N][C]1[NH]CCC1)=O |
| Gibbs energy | -1836.166551 |
| Thermal correction to Energy | 0.601922 |
| Thermal correction to Enthalpy | 0.602866 |
| Thermal correction to Gibbs energy | 0.505092 |
