GENERAL INFO

Title: 000163064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1275.22754921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1663 0.3352 2.3617 3.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6688 -116.2231 -128.6531 21.1918 -17.9218 2.6081

JOB |

Energies

Energy Value Units
SCF Done: -1275.22754308 Eh
Zero-point correction 0.288409 Eh
Thermal correction to Energy 0.310989 Eh
Thermal correction to Enthalpy 0.311933 Eh
Thermal correction to Gibbs Free Energy 0.234067 Eh
Sum of electronic and zero-point Energies -1274.939134 Eh
Sum of electronic and thermal Energies -1274.916554 Eh
Sum of electronic and thermal Enthalpies -1274.915610 Eh
Sum of electronic and thermal Free Energies -1274.993476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1840 0.6049 -2.2823 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1791 -115.0839 -128.1095 -20.3554 -19.4316 -1.0418

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