GENERAL INFO

Title: 000122381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1309.69590052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7286 -5.5044 -1.4772 8.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1084 -114.7337 -131.0842 1.9782 -9.7732 -3.7376

JOB |

Energies

Energy Value Units
SCF Done: -1309.69590021 Eh
Zero-point correction 0.231697 Eh
Thermal correction to Energy 0.250519 Eh
Thermal correction to Enthalpy 0.251463 Eh
Thermal correction to Gibbs Free Energy 0.183180 Eh
Sum of electronic and zero-point Energies -1309.464203 Eh
Sum of electronic and thermal Energies -1309.445381 Eh
Sum of electronic and thermal Enthalpies -1309.444437 Eh
Sum of electronic and thermal Free Energies -1309.512720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7923 5.3165 1.8656 8.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9576 -114.3192 -131.7807 -5.0427 9.0522 -2.7169

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