| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCNC(=S)N/N=C/c1ccc(c(c1)OC)OCC(=O)N2C[C@H](O[C@@H](C2)C)C |
| Molar mass | 408.18313 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14541 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.503592 |
| InChI | InChI=1/C19H29N4O4S/c1-5-20-19(28)22-21-9-15-6-7-16(17(8-15)25-4)26-12-18(24)23-10-13(2)27-14(3)11-23/h6-9,13-14,20,22,28H,5,10-12H2,1-4H3/b21-9+/t13-,14-/m1/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1650.005476 |
| Input SMILES | CCNC(=S)N/N=C/c1ccc(c(c1)OC)OCC(=O)N1C[C@@H](C)O[C@@H](C1)C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C19H29N4O4S/c1-5-20-19(28)22-21-9-15-6-7-16(17(8-15)25-4)26-12-18(24)23-10-13(2)27-14(3)11-23/h6-9,13-14,20,22,28H,5,10-12H2,1-4H3/b21-9+/t13-,14-/m1/s1 |
| Total Energy | -1649.977421 |
| Entropy | 3.131913D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1649.976477 |
| Standard InChI Key | InChIKey=CSIUOHZVWJNTEN-WADAQOFFSA-N |
| Final Isomeric SMILES | CCN[C](S)N\N=C\[C]1[CH][CH][C](OCC(=O)N2C[C@@H](C)O[C@H](C)C2)[C]([CH]1)OC |
| SMILES | CC[NH][C](S)N/N=C/[C]1[CH][CH][C]([C]([CH]1)OC)OCC(=O)N1C[C@@H](C)O[C@@H](C1)C |
| Gibbs energy | -1650.069855 |
| Thermal correction to Energy | 0.531647 |
| Thermal correction to Enthalpy | 0.532591 |
| Thermal correction to Gibbs energy | 0.439212 |
