Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCOC(=O)c1ccc(cc1)N2C(=O)[C@@H]3[C@H]([NH2+][C@@]4([C@@H]3C2=O)c5ccc(c(c5NC4=O)C)Cl)CC(=O)N |
Molar mass | 511.13844 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.58297 |
Number of basis functions | 592 |
Zero Point Vibrational Energy | 0.507708 |
InChI | InChI=1/C25H24ClN4O6/c1-3-36-23(34)12-4-6-13(7-5-12)30-21(32)18-16(10-17(27)31)29-25(19(18)22(30)33)14-8-9-15(26)11(2)20(14)28-24(25)35/h4-9,16,18-19H,3,10,29H2,1-2H3,(H2,27,31)(H,28,35)/t16-,18-,19+,25-/m1/s1/f/h28H,27H2 |
Number of occupied orbitals | 133 |
Energy at 0K | -2086.525054 |
Input SMILES | CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1([NH2+][C@@H]2CC(=O)N)C(=O)Nc2c1ccc(c2C)Cl |
Number of orbitals | 592 |
Number of virtual orbitals | 459 |
Standard InChI | InChI=1S/C25H24ClN4O6/c1-3-36-23(34)12-4-6-13(7-5-12)30-21(32)18-16(10-17(27)31)29-25(19(18)22(30)33)14-8-9-15(26)11(2)20(14)28-24(25)35/h4-9,16,18-19H,3,10,29H2,1-2H3,(H2,27,31)(H,28,35)/t16-,18-,19+,25-/m1/s1 |
Total Energy | -2086.494136 |
Entropy | 3.284320D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2086.493192 |
Standard InChI Key | InChIKey=RFXCPOZCXBUZPT-VDQVMUTISA-N |
Final Isomeric SMILES | CCOC(=O)c1ccc(cc1)N2C(=O)[C@@H]3[C@@H](CC(N)=O)[NH2][C@]4([C@@H]3C2=O)C(=O)Nc5c(C)c(Cl)ccc45 |
SMILES | CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1([NH2][C@@H]2CC(=O)N)C(=O)Nc2c1ccc(c2C)Cl |
Gibbs energy | -2086.591114 |
Thermal correction to Energy | 0.538626 |
Thermal correction to Enthalpy | 0.53957 |
Thermal correction to Gibbs energy | 0.441648 |