GENERAL INFO

Title: 000037016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 5 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: -1203.13986525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5457 4.8491 0.0625 5.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7736 -100.6881 -94.1790 17.9157 -0.4207 0.1183

JOB |

Energies

Energy Value Units
SCF Done: -1203.13986269 Eh
Zero-point correction 0.127679 Eh
Thermal correction to Energy 0.142155 Eh
Thermal correction to Enthalpy 0.143099 Eh
Thermal correction to Gibbs Free Energy 0.083025 Eh
Sum of electronic and zero-point Energies -1203.012184 Eh
Sum of electronic and thermal Energies -1202.997708 Eh
Sum of electronic and thermal Enthalpies -1202.996763 Eh
Sum of electronic and thermal Free Energies -1203.056838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5137 -4.8649 0.1125 5.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4674 -101.5726 -94.1748 17.8592 -0.1914 0.0563

Report data Creative Commons License
This HTML file Creative Commons License