GENERAL INFO

Title: 000186613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 6 P 4 S 4
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: -3523.76895649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1517 0.2247 -0.3110 0.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6502 -187.2272 -186.6162 0.1988 -1.0801 0.2212

JOB |

Energies

Energy Value Units
SCF Done: -3523.76875514 Eh
Zero-point correction 0.271617 Eh
Thermal correction to Energy 0.297510 Eh
Thermal correction to Enthalpy 0.298454 Eh
Thermal correction to Gibbs Free Energy 0.216234 Eh
Sum of electronic and zero-point Energies -3523.497139 Eh
Sum of electronic and thermal Energies -3523.471246 Eh
Sum of electronic and thermal Enthalpies -3523.470301 Eh
Sum of electronic and thermal Free Energies -3523.552521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -0.2167 0.3548 0.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1679 -186.8916 -187.4720 -0.0600 0.0374 0.1336

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