GENERAL INFO

Title: 000052184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 3 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: -1044.46584204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6669 1.6921 -1.3876 2.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2305 -100.0309 -91.9079 -1.5827 -5.2948 -1.4884

JOB |

Energies

Energy Value Units
SCF Done: -1044.46582610 Eh
Zero-point correction 0.200363 Eh
Thermal correction to Energy 0.215431 Eh
Thermal correction to Enthalpy 0.216376 Eh
Thermal correction to Gibbs Free Energy 0.156750 Eh
Sum of electronic and zero-point Energies -1044.265463 Eh
Sum of electronic and thermal Energies -1044.250395 Eh
Sum of electronic and thermal Enthalpies -1044.249451 Eh
Sum of electronic and thermal Free Energies -1044.309076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7159 -0.6463 2.0745 2.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9163 -95.4699 -96.8285 4.8499 -2.2530 -3.9673

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