GENERAL INFO

Title: 000017210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1195.20992658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9145 -1.4085 -0.6645 6.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9967 -117.2975 -106.4375 -11.4980 -4.5025 -4.7819

JOB |

Energies

Energy Value Units
SCF Done: -1195.20992491 Eh
Zero-point correction 0.196276 Eh
Thermal correction to Energy 0.212994 Eh
Thermal correction to Enthalpy 0.213939 Eh
Thermal correction to Gibbs Free Energy 0.149587 Eh
Sum of electronic and zero-point Energies -1195.013649 Eh
Sum of electronic and thermal Energies -1194.996930 Eh
Sum of electronic and thermal Enthalpies -1194.995986 Eh
Sum of electronic and thermal Free Energies -1195.060338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9405 0.2791 1.4288 6.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9498 -104.7103 -118.4056 -0.9282 -11.5135 -0.7560

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