GENERAL INFO

Title: 000127161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 O 1 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: -983.876457768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8649 1.6211 1.4282 2.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3902 -91.3261 -90.4121 -1.7073 -0.1273 -0.2100

JOB |

Energies

Energy Value Units
SCF Done: -983.876472008 Eh
Zero-point correction 0.150381 Eh
Thermal correction to Energy 0.160967 Eh
Thermal correction to Enthalpy 0.161911 Eh
Thermal correction to Gibbs Free Energy 0.113846 Eh
Sum of electronic and zero-point Energies -983.726091 Eh
Sum of electronic and thermal Energies -983.715505 Eh
Sum of electronic and thermal Enthalpies -983.714561 Eh
Sum of electronic and thermal Free Energies -983.762626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9756 1.5001 1.4878 2.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7695 -91.5523 -90.2990 -3.0904 -0.1485 -0.4604

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