| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CNc1ccc[nH+]c1N2CCN(CC2)C(=O)c3ccc(cn3)C(=O)NCCCOC |
| Molar mass | 455.27706 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00473 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.630109 |
| InChI | InChI=1/C24H35N6O3/c1-18(2)16-27-20-6-4-9-25-22(20)29-11-13-30(14-12-29)24(32)21-8-7-19(17-28-21)23(31)26-10-5-15-33-3/h4,6-9,17-18,25,27H,5,10-16H2,1-3H3,(H,26,31)/f/h26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1479.689865 |
| Input SMILES | COCCCNC(=O)c1ccc(nc1)C(=O)N1CCN(CC1)c1[nH+]cccc1NCC(C)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C24H35N6O3/c1-18(2)16-27-20-6-4-9-25-22(20)29-11-13-30(14-12-29)24(32)21-8-7-19(17-28-21)23(31)26-10-5-15-33-3/h4,6-9,17-18,25,27H,5,10-16H2,1-3H3,(H,26,31) |
| Total Energy | -1479.658362 |
| Entropy | 3.405333D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1479.657417 |
| Standard InChI Key | InChIKey=KDLCLLVMVGXNBM-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCCNC(=O)[C]1[CH][CH][C]([N][CH]1)C(=O)N2CCN(CC2)[C]3NC=C[CH][C]3NCC(C)C |
| SMILES | COCCCNC(=O)[C]1[CH][CH][C]([N][CH]1)C(=O)N1CC[N@](CC1)[C]1[NH]C=[CH][CH][C]1NCC(C)C |
| Gibbs energy | -1479.758947 |
| Thermal correction to Energy | 0.661612 |
| Thermal correction to Enthalpy | 0.662556 |
| Thermal correction to Gibbs energy | 0.561027 |
