GENERAL INFO

Title: 000298355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O3S
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: -1057.91697225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0408 -3.9993 0.1116 8.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8452 -85.4940 -88.2846 -23.3542 0.9786 -0.0384

JOB |

Energies

Energy Value Units
SCF Done: -1057.91696944 Eh
Zero-point correction 0.139922 Eh
Thermal correction to Energy 0.153014 Eh
Thermal correction to Enthalpy 0.153959 Eh
Thermal correction to Gibbs Free Energy 0.098377 Eh
Sum of electronic and zero-point Energies -1057.777048 Eh
Sum of electronic and thermal Energies -1057.763955 Eh
Sum of electronic and thermal Enthalpies -1057.763011 Eh
Sum of electronic and thermal Free Energies -1057.818592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0606 -3.9656 0.0133 8.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2450 -86.7160 -88.2830 22.9940 -0.0374 0.0098

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