| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)CCNC(=O)CS[C@@H]3NN=C(N3C[C@@H]4CCCO4)c5cccs5 |
| Molar mass | 470.16844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.77014 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.531728 |
| InChI | InChI=1/C23H28N5O2S2/c29-21(24-10-9-16-13-25-19-7-2-1-6-18(16)19)15-32-23-27-26-22(20-8-4-12-31-20)28(23)14-17-5-3-11-30-17/h1-2,4,6-8,12,17,23,25,27H,3,5,9-11,13-15H2,(H,24,29)/t17-,23+/m0/s1/f/h24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2103.477696 |
| Input SMILES | O=C(CS[C@@H]1NN=C(N1C[C@@H]1CCCO1)c1cccs1)NCCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C23H28N5O2S2/c29-21(24-10-9-16-13-25-19-7-2-1-6-18(16)19)15-32-23-27-26-22(20-8-4-12-31-20)28(23)14-17-5-3-11-30-17/h1-2,4,6-8,12,17,23,25,27H,3,5,9-11,13-15H2,(H,24,29)/t17-,23+/m0/s1 |
| Total Energy | -2103.449099 |
| Entropy | 3.261613D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2103.448155 |
| Standard InChI Key | InChIKey=GODBESUXMLGZGI-GAJHUEQPSA-N |
| Final Isomeric SMILES | O=C(CS[C@@H]1NN=C(N1C[C@@H]2CCCO2)c3sccc3)NCCC4=C5C=CC=C[C]5NC4 |
| SMILES | O=C(CS[C@@H]1NN=C(N1C[C@@H]1CCCO1)C1=[CH][CH]=CS1)NCCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -2103.5454 |
| Thermal correction to Energy | 0.560325 |
| Thermal correction to Enthalpy | 0.56127 |
| Thermal correction to Gibbs energy | 0.464025 |
