GENERAL INFO

Title: 000130864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 3 S 2
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: -1535.56530706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4449 -1.2968 -5.5655 6.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4239 -121.4123 -112.4230 -13.0227 -13.4432 0.6555

JOB |

Energies

Energy Value Units
SCF Done: -1535.56527418 Eh
Zero-point correction 0.221138 Eh
Thermal correction to Energy 0.240158 Eh
Thermal correction to Enthalpy 0.241102 Eh
Thermal correction to Gibbs Free Energy 0.169578 Eh
Sum of electronic and zero-point Energies -1535.344136 Eh
Sum of electronic and thermal Energies -1535.325116 Eh
Sum of electronic and thermal Enthalpies -1535.324172 Eh
Sum of electronic and thermal Free Energies -1535.395696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0498 5.4142 0.1328 6.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7042 -106.1711 -119.0033 -14.1499 -11.8554 1.9550

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