| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOCCCNC(=O)NNC(=O)c1cc2ccccc2s1 |
| Molar mass | 321.11471 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50324 |
| Number of basis functions | 372 |
| Zero Point Vibrational Energy | 0.358572 |
| InChI | InChI=1/C15H19N3O3S/c1-2-21-9-5-8-16-15(20)18-17-14(19)13-10-11-6-3-4-7-12(11)22-13/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,19)(H2,16,18,20)/f/h16-18H |
| Number of occupied orbitals | 85 |
| Energy at 0K | -1364.182638 |
| Input SMILES | CCOCCCNC(=O)NNC(=O)c1cc2c(s1)cccc2 |
| Number of orbitals | 372 |
| Number of virtual orbitals | 287 |
| Standard InChI | InChI=1S/C15H19N3O3S/c1-2-21-9-5-8-16-15(20)18-17-14(19)13-10-11-6-3-4-7-12(11)22-13/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,19)(H2,16,18,20) |
| Total Energy | -1364.161689 |
| Entropy | 2.593996D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1364.160745 |
| Standard InChI Key | InChIKey=HVKZRESWJJTOTL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOCCCNC(=O)NNC(=O)C1=C[C]2[CH][CH][CH][CH][C]2S1 |
| SMILES | CCOCCCNC(=O)NNC(=O)C1=[CH][C]2[C]([CH][CH][CH][CH]2)S1 |
| Gibbs energy | -1364.238085 |
| Thermal correction to Energy | 0.379522 |
| Thermal correction to Enthalpy | 0.380466 |
| Thermal correction to Gibbs energy | 0.303126 |
