GENERAL INFO

Title: 000219178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NS
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: -993.205952309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -2.6421 0.2863 2.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4646 -90.2556 -108.4446 0.0012 0.0063 2.1411

JOB |

Energies

Energy Value Units
SCF Done: -993.205932399 Eh
Zero-point correction 0.230521 Eh
Thermal correction to Energy 0.243881 Eh
Thermal correction to Enthalpy 0.244826 Eh
Thermal correction to Gibbs Free Energy 0.190653 Eh
Sum of electronic and zero-point Energies -992.975411 Eh
Sum of electronic and thermal Energies -992.962051 Eh
Sum of electronic and thermal Enthalpies -992.961107 Eh
Sum of electronic and thermal Free Energies -993.015279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.6532 -0.1518 2.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4661 -90.1108 -108.1637 0.0006 0.0010 2.8986

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