| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC(=O)NCCC(=O)/N=C/1\N([C@@H]2CS(=O)(=O)C[C@@H]2S1)c3ccc(cc3)N(C)C |
| Molar mass | 482.16576 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.54787 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.546008 |
| InChI | InChI=1/C21H30N4O5S2/c1-21(2,3)30-20(27)22-11-10-18(26)23-19-25(15-8-6-14(7-9-15)24(4)5)16-12-32(28,29)13-17(16)31-19/h6-9,16-17H,10-13H2,1-5H3,(H,22,27)/t16-,17+/m1/s1/f/h22H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2199.250906 |
| Input SMILES | O=C(OC(C)(C)C)NCCC(=O)/N=C\1/S[C@@H]2[C@H](N1c1ccc(cc1)N(C)C)CS(=O)(=O)C2 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C21H30N4O5S2/c1-21(2,3)30-20(27)22-11-10-18(26)23-19-25(15-8-6-14(7-9-15)24(4)5)16-12-32(28,29)13-17(16)31-19/h6-9,16-17H,10-13H2,1-5H3,(H,22,27)/t16-,17+/m1/s1 |
| Total Energy | -2199.219751 |
| Entropy | 3.375784D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2199.218806 |
| Standard InChI Key | InChIKey=OWZFIVQBUZUXBP-SJORKVTESA-N |
| Final Isomeric SMILES | CN(C)[C]1[CH][CH][C]([CH][CH]1)N2[C]([N]C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3C[S]([O])(=O)C[C@@H]23 |
| SMILES | O=C(OC(C)(C)C)NCCC(=O)[N][C]1S[C@@H]2[C@H]([N@@]1[C]1[CH][CH][C]([CH][CH]1)N(C)C)C[S@@](=O)([O])C2 |
| Gibbs energy | -2199.319455 |
| Thermal correction to Energy | 0.577163 |
| Thermal correction to Enthalpy | 0.578107 |
| Thermal correction to Gibbs energy | 0.477458 |
