GENERAL INFO

Title: 000253952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O4S2
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: -1641.38636799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4955 2.4557 -2.2028 3.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9704 -115.7802 -126.4299 -28.5097 -21.1452 -7.5799

JOB |

Energies

Energy Value Units
SCF Done: -1641.38637394 Eh
Zero-point correction 0.172152 Eh
Thermal correction to Energy 0.192631 Eh
Thermal correction to Enthalpy 0.193575 Eh
Thermal correction to Gibbs Free Energy 0.118975 Eh
Sum of electronic and zero-point Energies -1641.214222 Eh
Sum of electronic and thermal Energies -1641.193743 Eh
Sum of electronic and thermal Enthalpies -1641.192799 Eh
Sum of electronic and thermal Free Energies -1641.267399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6796 -2.3824 2.2342 3.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1972 -109.4032 -125.7402 27.9405 21.5538 -7.4434

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