GENERAL INFO

Title: 000097034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 2 S 2
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: -1614.99118107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 4.3276 0.1423 4.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8002 -147.0756 -133.5654 -12.7643 5.3711 0.7760

JOB |

Energies

Energy Value Units
SCF Done: -1614.99111296 Eh
Zero-point correction 0.279968 Eh
Thermal correction to Energy 0.300494 Eh
Thermal correction to Enthalpy 0.301439 Eh
Thermal correction to Gibbs Free Energy 0.228257 Eh
Sum of electronic and zero-point Energies -1614.711145 Eh
Sum of electronic and thermal Energies -1614.690618 Eh
Sum of electronic and thermal Enthalpies -1614.689674 Eh
Sum of electronic and thermal Free Energies -1614.762856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2580 3.4237 -2.6390 4.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7704 -137.9533 -138.7468 16.6933 -3.6022 5.5724

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