GENERAL INFO

Title: 000033072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -1317.45941662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5675 6.8556 1.4751 7.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0259 -145.9353 -141.2270 -6.8517 2.0802 -3.0785

JOB |

Energies

Energy Value Units
SCF Done: -1317.45942167 Eh
Zero-point correction 0.345268 Eh
Thermal correction to Energy 0.366352 Eh
Thermal correction to Enthalpy 0.367296 Eh
Thermal correction to Gibbs Free Energy 0.290796 Eh
Sum of electronic and zero-point Energies -1317.114153 Eh
Sum of electronic and thermal Energies -1317.093070 Eh
Sum of electronic and thermal Enthalpies -1317.092126 Eh
Sum of electronic and thermal Free Energies -1317.168625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4577 -7.0548 -0.4170 7.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3361 -146.8732 -140.5714 -7.1491 -0.7297 -0.5331

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