| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(CCC[NH3+])S(=O)(=O)NCC(=O)N |
| Molar mass | 225.10214 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.68532 |
| Number of basis functions | 248 |
| Zero Point Vibrational Energy | 0.287267 |
| InChI | InChI=1/C6H17N4O3S/c1-10(4-2-3-7)14(12,13)9-5-6(8)11/h9H,2-5H2,1,7H3,(H2,8,11)/f/h8H2 |
| Number of occupied orbitals | 60 |
| Energy at 0K | -1076.446506 |
| Input SMILES | [NH3+]CCCN(S(=O)(=O)NCC(=O)N)C |
| Number of orbitals | 248 |
| Number of virtual orbitals | 188 |
| Standard InChI | InChI=1S/C6H17N4O3S/c1-10(4-2-3-7)14(12,13)9-5-6(8)11/h9H,2-5H2,1,7H3,(H2,8,11) |
| Total Energy | -1076.430992 |
| Entropy | 2.031427D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1076.430048 |
| Standard InChI Key | InChIKey=NCJNYPIQHWFYLH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(CCC[NH3])[S]([O])(=O)NCC(N)=O |
| SMILES | [NH3]CCCN([S@]([O])(=O)NC[C]([NH2])=O)C |
| Gibbs energy | -1076.490615 |
| Thermal correction to Energy | 0.302781 |
| Thermal correction to Enthalpy | 0.303725 |
| Thermal correction to Gibbs energy | 0.243158 |
