GENERAL INFO

Title: 000040860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3 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: -1247.22790059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1900 0.1534 -0.0403 9.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9285 -107.9690 -112.1451 22.5254 -0.0514 0.0474

JOB |

Energies

Energy Value Units
SCF Done: -1247.22787725 Eh
Zero-point correction 0.162415 Eh
Thermal correction to Energy 0.178626 Eh
Thermal correction to Enthalpy 0.179570 Eh
Thermal correction to Gibbs Free Energy 0.115225 Eh
Sum of electronic and zero-point Energies -1247.065463 Eh
Sum of electronic and thermal Energies -1247.049252 Eh
Sum of electronic and thermal Enthalpies -1247.048307 Eh
Sum of electronic and thermal Free Energies -1247.112652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1715 0.6085 -0.0165 9.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1522 -110.0349 -112.1438 21.3207 -0.0098 -0.0261

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