GENERAL INFO

Title: 000131743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 6 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1192.57680242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5957 -7.3177 1.9041 8.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9093 -93.1565 -121.2858 -0.0060 -3.3410 -3.7756

JOB |

Energies

Energy Value Units
SCF Done: -1192.57676244 Eh
Zero-point correction 0.290516 Eh
Thermal correction to Energy 0.310998 Eh
Thermal correction to Enthalpy 0.311942 Eh
Thermal correction to Gibbs Free Energy 0.238243 Eh
Sum of electronic and zero-point Energies -1192.286246 Eh
Sum of electronic and thermal Energies -1192.265764 Eh
Sum of electronic and thermal Enthalpies -1192.264820 Eh
Sum of electronic and thermal Free Energies -1192.338519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4024 -7.6373 -0.4743 8.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3962 -94.5934 -119.1438 -0.0479 2.5441 8.9444

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