GENERAL INFO

Title: 000264383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12S
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: -1090.15110330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -0.5064 -0.4804 0.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7960 -105.6081 -118.7741 0.0011 -0.0020 -3.0191

JOB |

Energies

Energy Value Units
SCF Done: -1090.15109181 Eh
Zero-point correction 0.237036 Eh
Thermal correction to Energy 0.250447 Eh
Thermal correction to Enthalpy 0.251391 Eh
Thermal correction to Gibbs Free Energy 0.196644 Eh
Sum of electronic and zero-point Energies -1089.914056 Eh
Sum of electronic and thermal Energies -1089.900645 Eh
Sum of electronic and thermal Enthalpies -1089.899701 Eh
Sum of electronic and thermal Free Energies -1089.954448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5247 0.0009 0.4601 0.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5423 -106.7968 -118.4770 -0.0051 -3.3668 0.0106

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