GENERAL INFO

Title: 000052453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 1 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: -1145.66080251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9964 -0.5761 1.3817 3.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0440 -110.8487 -114.8699 -11.0035 3.9690 -0.3673

JOB |

Energies

Energy Value Units
SCF Done: -1145.66085756 Eh
Zero-point correction 0.265123 Eh
Thermal correction to Energy 0.283469 Eh
Thermal correction to Enthalpy 0.284414 Eh
Thermal correction to Gibbs Free Energy 0.215244 Eh
Sum of electronic and zero-point Energies -1145.395735 Eh
Sum of electronic and thermal Energies -1145.377388 Eh
Sum of electronic and thermal Enthalpies -1145.376444 Eh
Sum of electronic and thermal Free Energies -1145.445614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8253 -0.9069 -1.5540 3.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0548 -111.6986 -115.2072 10.1278 0.9405 -0.9607

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