GENERAL INFO

Title: 000123726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 2 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: -1385.66757266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0075 -1.6474 1.6125 4.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2020 -100.7593 -106.4217 12.2826 -3.7919 -4.3042

JOB |

Energies

Energy Value Units
SCF Done: -1385.66758523 Eh
Zero-point correction 0.226834 Eh
Thermal correction to Energy 0.244704 Eh
Thermal correction to Enthalpy 0.245648 Eh
Thermal correction to Gibbs Free Energy 0.174718 Eh
Sum of electronic and zero-point Energies -1385.440751 Eh
Sum of electronic and thermal Energies -1385.422881 Eh
Sum of electronic and thermal Enthalpies -1385.421937 Eh
Sum of electronic and thermal Free Energies -1385.492867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9868 1.0684 -2.0822 4.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9319 -99.7640 -105.5628 -13.5914 2.5496 -4.9975

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