GENERAL INFO

Title: 000066778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1157.33881400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3783 4.3249 -5.2410 6.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3295 -102.1171 -103.0926 12.4505 15.3348 1.0114

JOB |

Energies

Energy Value Units
SCF Done: -1157.33880636 Eh
Zero-point correction 0.204297 Eh
Thermal correction to Energy 0.221566 Eh
Thermal correction to Enthalpy 0.222510 Eh
Thermal correction to Gibbs Free Energy 0.158173 Eh
Sum of electronic and zero-point Energies -1157.134509 Eh
Sum of electronic and thermal Energies -1157.117241 Eh
Sum of electronic and thermal Enthalpies -1157.116296 Eh
Sum of electronic and thermal Free Energies -1157.180633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3377 4.0503 5.4661 6.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9058 -102.1711 -103.7269 -14.2857 13.8155 -0.4179

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