GENERAL INFO

Title: 000108054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 S 1
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -435.939483553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3932 0.0000 0.0000 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7055 -18.1059 -18.1059 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -435.939483550 Eh
Zero-point correction 0.002563 Eh
Thermal correction to Energy 0.004946 Eh
Thermal correction to Enthalpy 0.005890 Eh
Thermal correction to Gibbs Free Energy -0.018103 Eh
Sum of electronic and zero-point Energies -435.936921 Eh
Sum of electronic and thermal Energies -435.934538 Eh
Sum of electronic and thermal Enthalpies -435.933594 Eh
Sum of electronic and thermal Free Energies -435.957587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.3932 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1059 -18.1059 -21.7254 0.0000 0.0000 0.0000

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