GENERAL INFO

Title: 000216911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3O4S
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: -1323.27723602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9846 2.4835 -0.0548 4.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5671 -120.6628 -123.3906 -31.6406 0.9009 0.2181

JOB |

Energies

Energy Value Units
SCF Done: -1323.27723620 Eh
Zero-point correction 0.173259 Eh
Thermal correction to Energy 0.190129 Eh
Thermal correction to Enthalpy 0.191074 Eh
Thermal correction to Gibbs Free Energy 0.125324 Eh
Sum of electronic and zero-point Energies -1323.103977 Eh
Sum of electronic and thermal Energies -1323.087107 Eh
Sum of electronic and thermal Enthalpies -1323.086163 Eh
Sum of electronic and thermal Free Energies -1323.151912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9657 -2.5143 0.0197 4.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3996 -121.4162 -123.3799 -31.0272 0.0211 0.0071

Report data Creative Commons License
This HTML file Creative Commons License