GENERAL INFO

Title: 000001538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/829
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: -1275.17189119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1748 -3.6671 -6.0192 7.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0062 -120.4015 -127.0770 -3.8027 6.1911 -4.3479

JOB |

Energies

Energy Value Units
SCF Done: -1275.17180786 Eh
Zero-point correction 0.291060 Eh
Thermal correction to Energy 0.311236 Eh
Thermal correction to Enthalpy 0.312180 Eh
Thermal correction to Gibbs Free Energy 0.240836 Eh
Sum of electronic and zero-point Energies -1274.880748 Eh
Sum of electronic and thermal Energies -1274.860572 Eh
Sum of electronic and thermal Enthalpies -1274.859628 Eh
Sum of electronic and thermal Free Energies -1274.930971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1955 5.2595 4.6915 7.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5214 -122.3956 -124.3160 1.1406 -6.4968 -4.6954

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