GENERAL INFO

Title: 000176613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 1 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: -1479.83718902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3453 -3.2021 0.7559 4.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4807 -106.2888 -117.3330 -0.3361 -2.4711 9.2451

JOB |

Energies

Energy Value Units
SCF Done: -1479.83722009 Eh
Zero-point correction 0.257622 Eh
Thermal correction to Energy 0.275990 Eh
Thermal correction to Enthalpy 0.276935 Eh
Thermal correction to Gibbs Free Energy 0.208622 Eh
Sum of electronic and zero-point Energies -1479.579598 Eh
Sum of electronic and thermal Energies -1479.561230 Eh
Sum of electronic and thermal Enthalpies -1479.560285 Eh
Sum of electronic and thermal Free Energies -1479.628598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2172 -3.0189 1.5983 4.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0443 -103.7208 -120.4283 -0.4601 -4.7694 7.1211

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