| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[NH+]1CCC(=O)N2[C@@H]1CN(C(=O)[C@@H]2CCSC)CC(=O)N[C@@H](CC(=O)N)C(=O)OC(C)(C)C |
| Molar mass | 528.28558 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.00883 |
| Number of basis functions | 628 |
| Zero Point Vibrational Energy | 0.724031 |
| InChI | InChI=1/C24H42N5O6S/c1-15(2)12-27-9-7-21(32)29-17(8-10-36-6)22(33)28(14-20(27)29)13-19(31)26-16(11-18(25)30)23(34)35-24(3,4)5/h15-17,20,27H,7-14H2,1-6H3,(H2,25,30)(H,26,31)/t16-,17-,20+/m0/s1/f/h26H,25H2 |
| Number of occupied orbitals | 142 |
| Energy at 0K | -2051.386247 |
| Input SMILES | CSCC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)OC(C)(C)C)CC(=O)N)C[C@H]2N1C(=O)CC[NH+]2CC(C)C |
| Number of orbitals | 628 |
| Number of virtual orbitals | 486 |
| Standard InChI | InChI=1S/C24H42N5O6S/c1-15(2)12-27-9-7-21(32)29-17(8-10-36-6)22(33)28(14-20(27)29)13-19(31)26-16(11-18(25)30)23(34)35-24(3,4)5/h15-17,20,27H,7-14H2,1-6H3,(H2,25,30)(H,26,31)/t16-,17-,20+/m0/s1 |
| Total Energy | -2051.347619 |
| Entropy | 4.011974D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2051.346675 |
| Standard InChI Key | InChIKey=MTPHCMBBYKGONU-ABSDTBQOSA-N |
| Final Isomeric SMILES | CSCC[C@@H]1N2[C@H](CN(CC(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C)C1=O)[NH](CCC2=O)CC(C)C |
| SMILES | CSCC[C@@H]1N2C(=O)CC[NH]([C@H]2CN(C1=O)CC(=O)N[C@H](C(=O)OC(C)(C)C)CC(=O)N)CC(C)C |
| Gibbs energy | -2051.466292 |
| Thermal correction to Energy | 0.762659 |
| Thermal correction to Enthalpy | 0.763603 |
| Thermal correction to Gibbs energy | 0.643986 |
