GENERAL INFO

Title: 000107987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1001.43804293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7935 -2.0625 -0.0005 6.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6266 -78.7441 -81.9099 -8.8989 -0.0013 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1001.43803471 Eh
Zero-point correction 0.103935 Eh
Thermal correction to Energy 0.114572 Eh
Thermal correction to Enthalpy 0.115516 Eh
Thermal correction to Gibbs Free Energy 0.065808 Eh
Sum of electronic and zero-point Energies -1001.334100 Eh
Sum of electronic and thermal Energies -1001.323463 Eh
Sum of electronic and thermal Enthalpies -1001.322519 Eh
Sum of electronic and thermal Free Energies -1001.372227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6425 2.4451 0.0005 6.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6770 -79.3490 -81.9096 9.4038 0.0016 -0.0004

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