GENERAL INFO

Title: 000247132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N5O4S
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: -1357.71405070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3167 3.1122 2.5570 5.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0460 -133.7538 -116.7490 22.8019 10.1215 -5.6869

JOB |

Energies

Energy Value Units
SCF Done: -1357.71404038 Eh
Zero-point correction 0.196606 Eh
Thermal correction to Energy 0.214672 Eh
Thermal correction to Enthalpy 0.215616 Eh
Thermal correction to Gibbs Free Energy 0.148470 Eh
Sum of electronic and zero-point Energies -1357.517435 Eh
Sum of electronic and thermal Energies -1357.499369 Eh
Sum of electronic and thermal Enthalpies -1357.498425 Eh
Sum of electronic and thermal Free Energies -1357.565571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2973 -3.2360 2.4327 5.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1519 -132.1599 -117.0442 23.0506 -10.2500 5.5119

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