GENERAL INFO

Title: 000081941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 3 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1406.46514830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4797 -1.2299 -1.8306 9.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5482 -142.1039 -141.1772 -11.2011 -1.8192 1.5155

JOB |

Energies

Energy Value Units
SCF Done: -1406.46511896 Eh
Zero-point correction 0.307035 Eh
Thermal correction to Energy 0.328042 Eh
Thermal correction to Enthalpy 0.328986 Eh
Thermal correction to Gibbs Free Energy 0.254217 Eh
Sum of electronic and zero-point Energies -1406.158084 Eh
Sum of electronic and thermal Energies -1406.137077 Eh
Sum of electronic and thermal Enthalpies -1406.136133 Eh
Sum of electronic and thermal Free Energies -1406.210902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4650 1.7244 1.4707 9.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7723 -143.5538 -141.2402 14.0612 0.5053 1.6773

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