| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CCNC(=O)[C@@]1(Cn2c(cc(n2)C(=O)NCCCN3CCOCC3)C(=O)N1C)C |
| Molar mass | 448.2798 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.34679 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.63402 |
| InChI | InChI=1/C22H36N6O4/c1-16(2)6-8-24-21(31)22(3)15-28-18(20(30)26(22)4)14-17(25-28)19(29)23-7-5-9-27-10-12-32-13-11-27/h14,16H,5-13,15H2,1-4H3,(H,23,29)(H,24,31)/t22-/m0/s1/f/h23-24H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1479.59208 |
| Input SMILES | CC(CCNC(=O)[C@]1(C)Cn2nc(cc2C(=O)N1C)C(=O)NCCCN1CCOCC1)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C22H36N6O4/c1-16(2)6-8-24-21(31)22(3)15-28-18(20(30)26(22)4)14-17(25-28)19(29)23-7-5-9-27-10-12-32-13-11-27/h14,16H,5-13,15H2,1-4H3,(H,23,29)(H,24,31)/t22-/m0/s1 |
| Total Energy | -1479.560643 |
| Entropy | 3.458427D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1479.559699 |
| Standard InChI Key | InChIKey=AWHQKZSXAKHTAS-QFIPXVFZSA-N |
| Final Isomeric SMILES | CC(C)CCNC(=O)[C@]1(C)CN2[N][C]([CH][C]2C(=O)N1C)C(=O)NCCCN3CCOCC3 |
| SMILES | CC(CC[NH][C](=O)[C@]1(C)C[N@]2[N][C]([CH][C]2C(=O)N1C)C(=O)NCCCN1CCOCC1)C |
| Gibbs energy | -1479.662812 |
| Thermal correction to Energy | 0.665457 |
| Thermal correction to Enthalpy | 0.666401 |
| Thermal correction to Gibbs energy | 0.563287 |
