| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](CCC[NH+]1CCOCC1)Cc2cnc(n2C[C@@H]3CCCO3)S(=O)(=O)C |
| Molar mass | 402.23008 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.32258 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.583003 |
| InChI | InChI=1/C18H34N4O4S/c1-20(6-4-7-21-8-11-25-12-9-21)14-16-13-19-18(27(2,23)24)22(16)15-17-5-3-10-26-17/h13,17,20-21H,3-12,14-15H2,1-2H3/t17-/m0/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1614.972937 |
| Input SMILES | C[NH+](Cc1cnc(n1C[C@@H]1CCCO1)S(=O)(=O)C)CCC[NH+]1CCOCC1 |
| Number of orbitals | 477 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C18H34N4O4S/c1-20(6-4-7-21-8-11-25-12-9-21)14-16-13-19-18(27(2,23)24)22(16)15-17-5-3-10-26-17/h13,17,20-21H,3-12,14-15H2,1-2H3/t17-/m0/s1 |
| Total Energy | -1614.946377 |
| Entropy | 2.981821D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1614.945433 |
| Standard InChI Key | InChIKey=LOKOBVAVBLIIBH-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[NH](CCC[NH]1CCOCC1)CC2=C[N][C](N2C[C@@H]3CCCO3)[S](C)(=O)=O |
| SMILES | C[NH](CC1=[CH][N][C]([N]1C[C@@H]1CCCO1)S(=O)(=O)C)CCC[NH]1CCOCC1 |
| Gibbs energy | -1615.034336 |
| Thermal correction to Energy | 0.609564 |
| Thermal correction to Enthalpy | 0.610508 |
| Thermal correction to Gibbs energy | 0.521605 |
