GENERAL INFO

Title: 000057223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 4 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: -1480.22002985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0314 -2.5706 -0.0462 2.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8400 -103.4410 -118.5321 0.0540 -11.0573 0.0436

JOB |

Energies

Energy Value Units
SCF Done: -1480.22003104 Eh
Zero-point correction 0.274774 Eh
Thermal correction to Energy 0.295480 Eh
Thermal correction to Enthalpy 0.296425 Eh
Thermal correction to Gibbs Free Energy 0.219528 Eh
Sum of electronic and zero-point Energies -1479.945257 Eh
Sum of electronic and thermal Energies -1479.924551 Eh
Sum of electronic and thermal Enthalpies -1479.923607 Eh
Sum of electronic and thermal Free Energies -1480.000503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0313 2.5706 0.0468 2.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0273 -103.7606 -118.3445 -0.0527 10.8819 0.0394

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