GENERAL INFO

Title: 000035170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 4 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: -1445.28501135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5624 -0.0061 -0.0004 1.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7310 -123.7834 -119.8746 -0.1317 -0.0061 -0.0401

JOB |

Energies

Energy Value Units
SCF Done: -1445.28501150 Eh
Zero-point correction 0.303948 Eh
Thermal correction to Energy 0.324748 Eh
Thermal correction to Enthalpy 0.325692 Eh
Thermal correction to Gibbs Free Energy 0.250570 Eh
Sum of electronic and zero-point Energies -1444.981063 Eh
Sum of electronic and thermal Energies -1444.960264 Eh
Sum of electronic and thermal Enthalpies -1444.959319 Eh
Sum of electronic and thermal Free Energies -1445.034441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5625 0.0008 0.0004 1.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0237 -123.7843 -119.8742 0.0295 0.0066 -0.0164

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