| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(c1c(n(c(=O)[nH]c1=O)CC(C)C)N)C(=O)CN2CCS(=O)(=O)CC2 |
| Molar mass | 429.20459 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.77156 |
| Number of basis functions | 501 |
| Zero Point Vibrational Energy | 0.54773 |
| InChI | InChI=1/C18H31N5O5S/c1-4-5-6-22(14(24)12-21-7-9-29(27,28)10-8-21)15-16(19)23(11-13(2)3)18(26)20-17(15)25/h13H,4-12,19H2,1-3H3,(H,20,25,26)/f/h20H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1743.189206 |
| Input SMILES | CCCCN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)CN1CCS(=O)(=O)CC1 |
| Number of orbitals | 501 |
| Number of virtual orbitals | 386 |
| Standard InChI | InChI=1S/C18H31N5O5S/c1-4-5-6-22(14(24)12-21-7-9-29(27,28)10-8-21)15-16(19)23(11-13(2)3)18(26)20-17(15)25/h13H,4-12,19H2,1-3H3,(H,20,25,26) |
| Total Energy | -1743.160701 |
| Entropy | 3.065873D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1743.159756 |
| Standard InChI Key | InChIKey=PTOCQOBIYQQWBG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN([C]1[C](N)N(CC(C)C)C(=O)NC1=O)C(=O)CN2CC[S]([O])(=O)CC2 |
| SMILES | CCCCN([C]1[C](N)N(C(=O)NC1=O)CC(C)C)C(=O)CN1CC[S@](=O)([O])CC1 |
| Gibbs energy | -1743.251165 |
| Thermal correction to Energy | 0.576236 |
| Thermal correction to Enthalpy | 0.57718 |
| Thermal correction to Gibbs energy | 0.485772 |
