GENERAL INFO

Title: 000245201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O2S
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: -1039.32868914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5564 5.7696 -1.4461 8.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6182 -82.1397 -89.3080 -12.4883 2.1976 0.9644

JOB |

Energies

Energy Value Units
SCF Done: -1039.32866106 Eh
Zero-point correction 0.175220 Eh
Thermal correction to Energy 0.189671 Eh
Thermal correction to Enthalpy 0.190616 Eh
Thermal correction to Gibbs Free Energy 0.133487 Eh
Sum of electronic and zero-point Energies -1039.153442 Eh
Sum of electronic and thermal Energies -1039.138990 Eh
Sum of electronic and thermal Enthalpies -1039.138045 Eh
Sum of electronic and thermal Free Energies -1039.195174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6058 4.5274 0.0008 8.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0865 -77.5359 -88.9304 -9.8674 0.0097 0.0080

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