| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC[NH+](CC1)[C@@H](CNC(=O)CCCNC(=O)NC2CCCCC2)C(C)C |
| Molar mass | 395.3386 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.68586 |
| Number of basis functions | 506 |
| Zero Point Vibrational Energy | 0.702003 |
| InChI | InChI=1/C22H43N4O2/c1-17(2)20(26-14-11-18(3)12-15-26)16-24-21(27)10-7-13-23-22(28)25-19-8-5-4-6-9-19/h17-20,26H,4-16H2,1-3H3,(H,24,27)(H2,23,25,28)/t20-/m0/s1/f/h23-25H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1224.846096 |
| Input SMILES | CC1CC[NH+](CC1)[C@H](C(C)C)CNC(=O)CCCNC(=O)NC1CCCCC1 |
| Number of orbitals | 506 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C22H43N4O2/c1-17(2)20(26-14-11-18(3)12-15-26)16-24-21(27)10-7-13-23-22(28)25-19-8-5-4-6-9-19/h17-20,26H,4-16H2,1-3H3,(H,24,27)(H2,23,25,28)/t20-/m0/s1 |
| Total Energy | -1224.816889 |
| Entropy | 3.193728D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1224.815945 |
| Standard InChI Key | InChIKey=DYUTVKGJKQWWAC-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC(C)[C@H](CNC(=O)CCCNC(=O)NC1CCCCC1)[NH]2CC[C@@H](C)CC2 |
| SMILES | C[C@@H]1CC[NH](CC1)[C@H](C(C)C)CNC(=O)CCCNC(=O)NC1CCCCC1 |
| Gibbs energy | -1224.911166 |
| Thermal correction to Energy | 0.731209 |
| Thermal correction to Enthalpy | 0.732153 |
| Thermal correction to Gibbs energy | 0.636933 |
