GENERAL INFO

Title: 000108326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 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: -1626.44786863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7649 1.2083 0.6845 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3950 -126.4053 -125.5708 -27.8280 4.8794 3.0267

JOB |

Energies

Energy Value Units
SCF Done: -1626.44783993 Eh
Zero-point correction 0.195747 Eh
Thermal correction to Energy 0.215389 Eh
Thermal correction to Enthalpy 0.216333 Eh
Thermal correction to Gibbs Free Energy 0.144965 Eh
Sum of electronic and zero-point Energies -1626.252093 Eh
Sum of electronic and thermal Energies -1626.232451 Eh
Sum of electronic and thermal Enthalpies -1626.231507 Eh
Sum of electronic and thermal Free Energies -1626.302875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6626 1.4483 -0.4240 2.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5201 -124.8981 -129.6607 -14.0457 22.5544 1.8939

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