GENERAL INFO

Title: 000067540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -963.599301429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9189 0.0340 -1.6861 9.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7645 -64.2078 -74.5601 0.6500 -10.6521 0.1285

JOB |

Energies

Energy Value Units
SCF Done: -963.599297617 Eh
Zero-point correction 0.106111 Eh
Thermal correction to Energy 0.117917 Eh
Thermal correction to Enthalpy 0.118861 Eh
Thermal correction to Gibbs Free Energy 0.067361 Eh
Sum of electronic and zero-point Energies -963.493187 Eh
Sum of electronic and thermal Energies -963.481380 Eh
Sum of electronic and thermal Enthalpies -963.480436 Eh
Sum of electronic and thermal Free Energies -963.531937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5297 -0.0169 1.7248 10.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8560 -64.2155 -74.9115 0.0833 -9.7092 -0.0403

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