| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1)N[C@H]2/C(=N/S(=O)(=O)c3ccc(cc3)NC(=O)C)/N=c4ccccc4=[NH+]2 |
| Molar mass | 506.1862 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.40115 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.553302 |
| InChI | InChI=1/C26H29N5O4S/c1-3-4-17-35-21-13-9-20(10-14-21)28-25-26(30-24-8-6-5-7-23(24)29-25)31-36(33,34)22-15-11-19(12-16-22)27-18(2)32/h5-16,23,25,28-29H,3-4,17H2,1-2H3,(H,27,32)/t23-,25+/m0/s1/f/h27H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1969.211004 |
| Input SMILES | CCCCOc1ccc(cc1)N[C@@H]1[NH+]=c2ccccc2=N/C/1=N\S(=O)(=O)c1ccc(cc1)NC(=O)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C26H29N5O4S/c1-3-4-17-35-21-13-9-20(10-14-21)28-25-26(30-24-8-6-5-7-23(24)29-25)31-36(33,34)22-15-11-19(12-16-22)27-18(2)32/h5-16,23,25,28-29H,3-4,17H2,1-2H3,(H,27,32)/t23-,25+/m0/s1 |
| Total Energy | -1969.179066 |
| Entropy | 3.496562D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1969.178122 |
| Standard InChI Key | InChIKey=XHMUJZPTJYGVIL-UKILVPOCSA-N |
| Final Isomeric SMILES | CCCCOc1ccc(N[C@@H]2N[C@H]3C=CC=CC3=NC2=N[S](=O)(=O)c4ccc(NC(C)=O)cc4)cc1 |
| SMILES | CCCCOc1ccc(cc1)N[C@@H]1N[C@H]2C=CC=CC2=N/C/1=N\S(=O)(=O)c1ccc(cc1)NC(=O)C |
| Gibbs energy | -1969.282372 |
| Thermal correction to Energy | 0.58524 |
| Thermal correction to Enthalpy | 0.586184 |
| Thermal correction to Gibbs energy | 0.481934 |
