| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)/C=C\1/CS[C@H](N1)NC(=O)C[NH+]2CCC(CC2)C3=c4ccccc4=[NH+]C3 |
| Molar mass | 416.18821 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.95028 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.521041 |
| InChI | InChI=1/C21H28N4O3S/c1-28-20(27)10-15-13-29-21(23-15)24-19(26)12-25-8-6-14(7-9-25)17-11-22-18-5-3-2-4-16(17)18/h2-5,10,14,21-23,25H,6-9,11-13H2,1H3,(H,24,26)/b15-10-/t21-/m1/s1/f/h24H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1650.449158 |
| Input SMILES | COC(=O)/C=C\1/CS[C@H](N1)NC(=O)C[NH+]1CCC(CC1)C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 495 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C21H28N4O3S/c1-28-20(27)10-15-13-29-21(23-15)24-19(26)12-25-8-6-14(7-9-25)17-11-22-18-5-3-2-4-16(17)18/h2-5,10,14,21-23,25H,6-9,11-13H2,1H3,(H,24,26)/b15-10-/t21-/m1/s1 |
| Total Energy | -1650.423372 |
| Entropy | 2.986014D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1650.422427 |
| Standard InChI Key | InChIKey=HLFFLDVWUVSGAP-PLTPHKKDSA-N |
| Final Isomeric SMILES | COC(=O)\C=C1\CS[C@@H](NC(=O)C[NH]2CC[C@H](CC2)C3=C4C=CC=C[C]4NC3)N1 |
| SMILES | COC(=O)/C=C\1/CS[C@H](N1)[NH][C](=O)C[NH]1CC[C@H](CC1)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1650.511455 |
| Thermal correction to Energy | 0.546827 |
| Thermal correction to Enthalpy | 0.547771 |
| Thermal correction to Gibbs energy | 0.458744 |
