GENERAL INFO

Title: 000113119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -1191.86092660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0820 -0.6961 1.2846 1.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6002 -91.0354 -107.9294 -3.7502 7.7311 5.3084

JOB |

Energies

Energy Value Units
SCF Done: -1191.86091058 Eh
Zero-point correction 0.144954 Eh
Thermal correction to Energy 0.159630 Eh
Thermal correction to Enthalpy 0.160574 Eh
Thermal correction to Gibbs Free Energy 0.103209 Eh
Sum of electronic and zero-point Energies -1191.715957 Eh
Sum of electronic and thermal Energies -1191.701280 Eh
Sum of electronic and thermal Enthalpies -1191.700336 Eh
Sum of electronic and thermal Free Energies -1191.757702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0816 0.6581 1.3046 1.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5790 -90.5080 -108.5875 -1.9775 -7.9037 -4.5434

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