| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(nnc1SCC(=O)NN2C(=O)C3(CCCCC3)NC2=O)[C@@H]4COc5ccccc5O4 |
| Molar mass | 472.15289 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.25999 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.488634 |
| InChI | InChI=1/C21H24N6O5S/c1-26-17(15-11-31-13-7-3-4-8-14(13)32-15)23-24-20(26)33-12-16(28)25-27-18(29)21(22-19(27)30)9-5-2-6-10-21/h3-4,7-8,15H,2,5-6,9-12H2,1H3,(H,22,30)(H,25,28)/t15-/m0/s1/f/h22,25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1907.250246 |
| Input SMILES | O=C(NN1C(=O)NC2(C1=O)CCCCC2)CSc1nnc(n1C)[C@@H]1COc2c(O1)cccc2 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C21H24N6O5S/c1-26-17(15-11-31-13-7-3-4-8-14(13)32-15)23-24-20(26)33-12-16(28)25-27-18(29)21(22-19(27)30)9-5-2-6-10-21/h3-4,7-8,15H,2,5-6,9-12H2,1H3,(H,22,30)(H,25,28)/t15-/m0/s1 |
| Total Energy | -1907.222087 |
| Entropy | 3.154318D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1907.221142 |
| Standard InChI Key | InChIKey=KNJJSZKXSFRHGI-HNNXBMFYSA-N |
| Final Isomeric SMILES | CN1[C]([N][N][C]1[C@@H]2CO[C]3[CH][CH][CH][CH][C]3O2)SCC(=O)NN4C(=O)NC5(CCCCC5)C4=O |
| SMILES | O=C(NN1C(=O)NC2(C1=O)CCCCC2)CS[C]1[N][N][C](N1C)[C@@H]1CO[C]2[C]([CH][CH][CH][CH]2)O1 |
| Gibbs energy | -1907.315188 |
| Thermal correction to Energy | 0.516794 |
| Thermal correction to Enthalpy | 0.517738 |
| Thermal correction to Gibbs energy | 0.423692 |
