GENERAL INFO

Title: 000254211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NS2
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: -1706.36457020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9065 0.4326 -0.1077 1.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2135 -168.4069 -159.4243 9.1117 -8.6197 7.4264

JOB |

Energies

Energy Value Units
SCF Done: -1706.36447747 Eh
Zero-point correction 0.473255 Eh
Thermal correction to Energy 0.499989 Eh
Thermal correction to Enthalpy 0.500933 Eh
Thermal correction to Gibbs Free Energy 0.411502 Eh
Sum of electronic and zero-point Energies -1705.891222 Eh
Sum of electronic and thermal Energies -1705.864488 Eh
Sum of electronic and thermal Enthalpies -1705.863544 Eh
Sum of electronic and thermal Free Energies -1705.952975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9537 -0.3206 0.0988 1.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5127 -166.4725 -159.0964 -10.3526 9.2196 6.1448

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