| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)N(CCC(=O)N)C(=O)CSc2nc3cc(ccc3c(=O)n2CCO)C(=O)[O-] |
| Molar mass | 469.11818 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63004 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.445968 |
| InChI | InChI=1/C22H21N4O6S/c23-18(28)8-9-25(15-4-2-1-3-5-15)19(29)13-33-22-24-17-12-14(21(31)32)6-7-16(17)20(30)26(22)10-11-27/h1-7,12,27H,8-11,13H2,(H2,23,28)/f/h23H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1909.477412 |
| Input SMILES | OCCn1c(SCC(=O)N(c2ccccc2)CCC(=O)N)nc2c(c1=O)ccc(c2)C(=O)[O-] |
| Number of orbitals | 541 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C22H21N4O6S/c23-18(28)8-9-25(15-4-2-1-3-5-15)19(29)13-33-22-24-17-12-14(21(31)32)6-7-16(17)20(30)26(22)10-11-27/h1-7,12,27H,8-11,13H2,(H2,23,28) |
| Total Energy | -1909.447963 |
| Entropy | 3.296730D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1909.447019 |
| Standard InChI Key | InChIKey=KFCCQTYXZAOQOT-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)CCN([C]1[CH][CH][CH][CH][CH]1)C(=O)CSC2=N[C]3[CH][C]([CH][CH][C]3C(=O)N2CCO)[C](=O)=O |
| SMILES | OCCN1C(=N[C]2[C]([CH][CH][C]([CH]2)[C](=O)=O)C1=O)SCC(=O)N([C]1[CH][CH][CH][CH][CH]1)CCC(=O)N |
| Gibbs energy | -1909.545311 |
| Thermal correction to Energy | 0.475417 |
| Thermal correction to Enthalpy | 0.476361 |
| Thermal correction to Gibbs energy | 0.378069 |
